(2S)-N-(6-chloro-3-pyridinyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide

C25H23ClN4O2 — CID 162667278

IUPAC(2S)-N-(6-chloro-3-pyridinyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCN(C(=O)[C@H](Cc1ccccc1)NC(=O)Cc1c[nH]c2ccccc12)c1ccc(Cl)nc1
InChIInChI=1S/C25H23ClN4O2/c1-30(19-11-12-23(26)28-16-19)25(32)22(13-17-7-3-2-4-8-17)29-24(31)14-18-15-27-21-10-6-5-9-20(18)21/h2-12,15-16,22,27H,13-14H2,1H3,(H,29,31)/t22-/m0/s1
InChIKeyKXZASVAJFRBHCB-QFIPXVFZSA-N
MW446.94 g/mol
LogP4.15
Rot. Bonds7

About (2S)-N-(6-chloro-3-pyridinyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide

(2S)-N-(6-chloro-3-pyridinyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 162667278) has the molecular formula C25H23ClN4O2 and a molecular weight of 446.94 g/mol. Its IUPAC name is (2S)-N-(6-chloro-3-pyridinyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(6-chloro-3-pyridinyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID162667278
Molecular FormulaC25H23ClN4O2
Molecular Weight446.94 g/mol
Exact Mass446.15
IUPAC Name(2S)-N-(6-chloro-3-pyridinyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCN(C(=O)[C@H](Cc1ccccc1)NC(=O)Cc1c[nH]c2ccccc12)c1ccc(Cl)nc1
InChIInChI=1S/C25H23ClN4O2/c1-30(19-11-12-23(26)28-16-19)25(32)22(13-17-7-3-2-4-8-17)29-24(31)14-18-15-27-21-10-6-5-9-20(18)21/h2-12,15-16,22,27H,13-14H2,1H3,(H,29,31)/t22-/m0/s1
InChIKeyKXZASVAJFRBHCB-QFIPXVFZSA-N
XLogP4.15
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(6-chloro-3-pyridinyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-N-(6-chloro-3-pyridinyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 162667278) is (2S)-N-(6-chloro-3-pyridinyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(6-chloro-3-pyridinyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(6-chloro-3-pyridinyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide is CN(C(=O)[C@H](Cc1ccccc1)NC(=O)Cc1c[nH]c2ccccc12)c1ccc(Cl)nc1.
What is the InChIKey of (2S)-N-(6-chloro-3-pyridinyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is KXZASVAJFRBHCB-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23ClN4O2/c1-30(19-11-12-23(26)28-16-19)25(32)22(13-17-7-3-2-4-8-17)29-24(31)14-18-15-27-21-10-6-5-9-20(18)21/h2-12,15-16,22,27H,13-14H2,1H3,(H,29,31)/t22-/m0/s1.
What are the key properties of (2S)-N-(6-chloro-3-pyridinyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide?
(2S)-N-(6-chloro-3-pyridinyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 446.94 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(6-chloro-3-pyridinyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 162667278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).